2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one

C21H27N5O3S — CID 91921156

IUPAC2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one
SMILESO=C1N(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C(c2ccncc2)C12CCCCC2
InChIInChI=1S/C21H27N5O3S/c27-20-21(8-2-1-3-9-21)19(16-4-10-22-11-5-16)26(20)17-6-12-25(13-7-17)30(28,29)18-14-23-15-24-18/h4-5,10-11,14-15,17,19H,1-3,6-9,12-13H2,(H,23,24)
InChIKeyDYFWNMPZNVUFOD-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.49
Rot. Bonds4

About 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one

2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one (PubChem CID 91921156) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one
PubChem CID91921156
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one
SMILESO=C1N(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C(c2ccncc2)C12CCCCC2
InChIInChI=1S/C21H27N5O3S/c27-20-21(8-2-1-3-9-21)19(16-4-10-22-11-5-16)26(20)17-6-12-25(13-7-17)30(28,29)18-14-23-15-24-18/h4-5,10-11,14-15,17,19H,1-3,6-9,12-13H2,(H,23,24)
InChIKeyDYFWNMPZNVUFOD-UHFFFAOYSA-N
XLogP2.49
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one
CID 91921151
1-(1H-imidazol-5-ylsulfonyl)-4-methylpiperidin-4-ol
CID 81103360
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119963875
1-(1H-imidazol-5-ylsulfonyl)piperazine;hydrochloride
CID 71778822
3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80676122
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102
1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106670954
1-(1H-imidazol-5-ylsulfonyl)-2-methylpiperidine
CID 6619456
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20856427
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 155880635
N-[1-(1H-imidazol-5-ylsulfonyl)pyrrolidin-3-yl]acetamide
CID 113402571
4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
CID 90631518

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one?
The IUPAC name of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one (CID 91921156) is 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one is O=C1N(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C(c2ccncc2)C12CCCCC2.
What is the InChIKey of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one?
The InChIKey is DYFWNMPZNVUFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c27-20-21(8-2-1-3-9-21)19(16-4-10-22-11-5-16)26(20)17-6-12-25(13-7-17)30(28,29)18-14-23-15-24-18/h4-5,10-11,14-15,17,19H,1-3,6-9,12-13H2,(H,23,24).
What are the key properties of 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one?
2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one has a molecular weight of 429.55 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-1-pyridin-4-yl-2-azaspiro[3.5]nonan-3-one is sourced from PubChem (CID 91921156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).